Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
7201 |
ALF-EVA-ced740bd-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3COc4c3cc(cc4)F |
−5.5
± 0.2
|
7202 |
EN300-181492_2_1_1 |
|
C=C[C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−5.5
± 0.2
|
7203 |
LON-WEI-4d77710c-55_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3ccc4c(c3)OCO4 |
−5.5
± 0.5
|
7204 |
MAT-POS-2492181e-1_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccc(cc3)Cl |
−5.5
± 0.5
|
7205 |
EN300-805037_2_1_1 |
|
Cn1c2cc(c(=O)[nH]c2cn1)C(=O)NC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−5.5
± 0.4
|
7206 |
LON-WEI-4d77710c-23_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)Nc3cccc(c3)C(F)(F)F |
−5.5
± 0.4
|
7207 |
MAT-POS-8e4737f4-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3Cc4cc(ccc4OC3)Cl |
−5.5
± 0.3
|
7208 |
EN300-255791_2_1_1 |
|
C[NH+](C)CCn1ccc(n1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.5
± 0.3
|
7209 |
LON-WEI-4d77710c-42_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N[C@@H]3CCCc4c3cccc4 |
−5.5
± 0.5
|
7210 |
MAK-UNK-8be7dca9-6_2_1
|
|
c1cc(c2cncc(c2c1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl)C[NH3+] |
−5.5
± 0.3
|
7211 |
JOH-UNI-3fc3434e-13_1
|
|
CN(c1cncc2c1c(ccc2)CC(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−5.5
± 0.4
|
7212 |
RAL-THA-8416115c-10_1
|
|
CNC(=O)CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.5
± 0.4
|
7213 |
MAT-POS-f9802937-2_2
|
|
CN1c2ccc(cc2[C@](CC1=O)(C(=O)Nc3cncc4c3cccc4)O)Cl |
−5.5
± 0.3
|
7214 |
MAK-UNK-c749d764-33_7
|
|
CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@H]3O)C(F)F |
−5.5
± 0.5
|
7215 |
ALP-POS-5bb456a5-2_7
|
|
C[C@@H]1C[N@](CC[C@H]1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−5.5
± 0.7
|
7216 |
LON-WEI-4d77710c-13_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC[C@@H]3CCCO3 |
−5.5
± 0.6
|
7217 |
EN300-300217_2_2_1 |
|
C/C=C/[C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−5.5
± 0.2
|
7218 |
DAR-DIA-9e4459de-15_15
|
|
c1cc2c(c(c1)NC(=O)CCC(=O)Nc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O |
−5.5
± 0.7
|
7219 |
JOH-UNI-6fede743-4_1
|
|
c1ccc2c(c1)c[nH]c(=O)c2NC(=O)Cc3cccc(c3)Cl |
−5.5
± 0.2
|
7220 |
JOH-UNI-f51e3bbc-1_1
|
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−5.5
± 0.2
|
7221 |
DAR-DIA-56cf811e-3_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C#N |
−5.5
± 0.4
|
7222 |
DAR-DIA-0d514e7d-32_24
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@H]4C[C@H]4CO[C@@H]5[C@H]3C=C(C=C5)Cl |
−5.4
± 0.2
|
7223 |
EN300-64536_2_1_1 |
|
COCCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.4
± 0.1
|
7224 |
LON-WEI-4d77710c-21_1
|
|
Cc1cccnc1NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−5.4
± 0.6
|
7225 |
ALP-UNI-0676e700-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCNC(=O)[C@@H]5CCCO5 |
−5.4
± 0.2
|
7226 |
LON-WEI-5e7d1b3e-52_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccc(cc3)Cl |
−5.4
± 0.5
|
7227 |
NAU-LAT-0543f7f2-10_1
|
|
CC(=O)NCCOc1cc(cc2c1OCC[C@@H]2C(=O)Nc3cncc4c3cccc4)Cl |
−5.4
± 0.6
|
7228 |
EN300-59285_2_1_1 |
|
CC(C)(C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−5.4
± 0.1
|
7229 |
VLA-UNK-f702bf1c-4_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)C[C@@H]6CC(=O)NC6 |
−5.4
± 0.3
|
7230 |
EDG-MED-90036822-75_1
|
|
C[N@@H+]1C[C@@H](C[C@H]1C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F |
−5.4
± 0.3
|
7231 |
LON-WEI-5e7d1b3e-28_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3cc(ccc3OC)OC |
−5.4
± 0.5
|
7232 |
MAK-UNK-c749d764-18_2
|
|
CC(C)SCN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F |
−5.4
± 0.4
|
7233 |
EN300-141628_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccnc(c5)S(=O)(=O)N |
−5.4
± 0.2
|
7234 |
MAT-POS-b5746674-38_1
|
|
CC(C)OCCCN(Cc1ccco1)C(=O)Nc2cn(c(=O)c3c2cccc3)C |
−5.4
± 0.5
|
7235 |
MAK-UNK-c749d764-3_6
|
|
CC1(C[NH2+]C1)OCN(c2cncc3c2cccc3)C(=O)C[C@H]4CCC[C@@H]([C@H]4O)C(F)F |
−5.4
± 0.6
|
7236 |
MAK-UNK-8be7dca9-1_2
|
|
c1cc2c(cc1CN3CC[NH2+]CC3)cncc2NC(=O)[C@H]4CCOc5c4cc(cc5)Cl |
−5.4
± 0.3
|
7237 |
MAT-POS-9ff17035-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)O[C@H]4CCC(=O)N4 |
−5.38
± 0.10
|
7238 |
ALP-UNI-44c99a80-4_1
|
|
c1ccc2c(c1)cncc2N(Cc3cnco3)C(=O)Cc4cccc(c4)Cl |
−5.4
± 0.4
|
7239 |
RAL-THA-8416115c-1_1
|
|
c1ccc(cc1)CN2CC[C@@H](c3c2ccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.4
± 0.3
|
7240 |
ALP-POS-477dc5b7-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CCC5CC5 |
−5.37
± 0.10
|
7241 |
ED_-GRI-5b13fbe2-23_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC[N@H+]5CCn6c(c(cn6)C[NH3+])C5 |
−5.4
± 0.4
|
7242 |
ALP-UNI-0676e700-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cccc(c5)OCC(=O)N |
−5.4
± 0.2
|
7243 |
KAD-UNI-80f122c8-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]6CS(=O)(=O)C[C@@H]6C5 |
−5.3
± 0.5
|
7244 |
EDG-MED-ba1ac7b9-26_3
|
|
C[C@@H]1C[N@@H+]([C@H](CN1C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C)CCO |
−5.3
± 0.9
|
7245 |
EN300-260418_3_1_2 |
|
C[N@@H+]1[C@H](N[C@@H]([NH2+]1)C2CC2)CC(=O)NCC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−5.3
± 0.8
|
7246 |
EN300-169955_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H]5[C@@H](CC(=O)N5)C(F)(F)F |
−5.3
± 0.2
|
7247 |
DAR-DIA-0d514e7d-32_28
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@H]4C[C@@H]4CO[C@H]5[C@H]3C=C(C=C5)Cl |
−5.3
± 0.3
|
7248 |
MAT-POS-9ff17035-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)O[C@@H]4CCC(=O)N4 |
−5.32
± 0.10
|
7249 |
RAL-THA-8416115c-7_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)CC(=O)[O-] |
−5.3
± 0.3
|
7250 |
LON-WEI-5e7d1b3e-50_2
|
|
CCCC[N@H+](CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 |
−5.3
± 0.8
|
7251 |
EN300-174668_2_2_1 |
|
CO[C@]1(CCOC1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.3
± 0.2
|
7252 |
MAK-UNK-c749d764-33_3
|
|
CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F |
−5.3
± 0.4
|
7253 |
ALP-UNI-0676e700-28_1
|
|
Cn1cc(c(=O)n(c1=O)C)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.3
± 0.4
|
7254 |
BEN-BAS-5c03e89e-2_1
|
|
CC(C)([C@@H]1C=Nc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)O |
−5.3
± 0.2
|
7255 |
MAT-POS-2492181e-11_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCC[NH+]3CCOCC3 |
−5.3
± 0.5
|
7256 |
EN300-89418_2_1_1 |
|
C[C@@](CO)(C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−5.3
± 0.2
|
7257 |
KAD-UNI-80f122c8-3_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]6CS(=O)(=O)C[C@@H]6C5 |
−5.3
± 0.5
|
7258 |
JOH-UNI-a38a7bdd-5_4
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@H]4F |
−5.3
± 0.4
|
7259 |
MAT-POS-2492181e-5_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccsc3 |
−5.3
± 0.4
|
7260 |
MAK-UNK-c749d764-22_4
|
|
C[C@H](C[NH2+]C[C@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.3
± 0.8
|
7261 |
LON-WEI-5e7d1b3e-55_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3ccc4c(c3)OCO4 |
−5.3
± 0.6
|
7262 |
JAN-GHE-f375bf5b-1_2
|
|
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@H]2CCNC2=O)C(=O)Nc3cncc4c3cccc4 |
−5.2
± 0.5
|
7263 |
MAK-UNK-c749d764-5_4
|
|
c1ccc2c(c1)cncc2N(CO)C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F |
−5.2
± 0.5
|
7264 |
MIC-UNK-67d4a29a-2_1
|
|
CN(c1cncc2c1c(ccc2)F)C(=O)Cc3cccc(c3)Cl |
−5.2
± 0.3
|
7265 |
LON-WEI-5e7d1b3e-33_2
|
|
C[C@H]1c2cc(c(cc2CCN1C(=O)Nc3cn(c(=O)c4c3cccc4)C)OC)OC |
−5.2
± 0.4
|
7266 |
MAK-UNK-c749d764-10_3
|
|
CSN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F |
−5.2
± 0.4
|
7267 |
EN300-22880_2_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)N5CCC[C@H](C5)C(=O)N |
−5.2
± 0.2
|
7268 |
LON-WEI-4d77710c-18_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccc(cc3OC)OC |
−5.2
± 0.5
|
7269 |
EN300-305567_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cc[n+]6c(c5)nn[n-]6 |
−5.2
± 0.2
|
7270 |
JOH-UNI-f51e3bbc-2_2
|
|
COc1c2ccccc2c(cn1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−5.2
± 0.3
|
7271 |
LON-WEI-4d77710c-4_1
|
|
Cc1ccc(c(c1)Br)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−5.2
± 0.4
|
7272 |
MAK-UNK-c749d764-15_2
|
|
C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F)OCC4CCCCC4 |
−5.2
± 0.7
|
7273 |
EDG-MED-ba1ac7b9-21_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@H]5Cn6ccnc6 |
−5.2
± 0.5
|
7274 |
LON-WEI-4d77710c-17_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccc(cc3)Cl |
−5.2
± 0.6
|
7275 |
RAL-THA-1d44ff04-9_1
|
|
CS(=O)(=O)NCc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 |
−5.2
± 0.4
|
7276 |
ALP-POS-5bb456a5-1_12
|
|
C[C@H]1C[N@](CC[C@@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−5.2
± 0.3
|
7277 |
EN300-746187_1_2_2 |
|
C[C@@H]1[NH2+][N@@H+]2C[C@H](CC[C@H]2N1)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−5.2
± 0.6
|
7278 |
MAK-UNK-ffc90da7-7_2
|
|
CC(C)OC[C@H]([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C |
−5.2
± 0.6
|
7279 |
LON-WEI-5e7d1b3e-50_1
|
|
CCCC[N@@H+](CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 |
−5.2
± 0.6
|
7280 |
VLA-UCB-1dbca3b4-12_2
|
|
c1ccc2c(c1)cncc2n3c(c(n(c3=O)CC4CCCCC4)c5cccc(c5)Cl)[O-] |
−5.2
± 0.3
|
7281 |
MAK-UNK-c749d764-5_7
|
|
c1ccc2c(c1)cncc2N(CO)C(=O)C[C@@H]3CCC[C@H]([C@H]3O)C(F)F |
−5.2
± 0.5
|
7282 |
EN300-123205_2_1_1 |
|
CNS(=O)(=O)CCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.1
± 0.2
|
7283 |
DAR-DIA-9e4459de-11_15
|
|
c1cc2c(c(c1)NCOCCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O |
−5.1
± 0.7
|
7284 |
LON-WEI-4d77710c-1_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCc3cc(ccc3OC)OC |
−5.1
± 0.5
|
7285 |
MIC-UNK-91acba05-2_1
|
|
CN1C[C@@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.1
± 0.2
|
7286 |
MIC-UNK-cdc2493e-11_1
|
|
C[NH+](C)C1CCC(CC1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.1
± 0.5
|
7287 |
ALP-POS-966f8da6-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5cnc[nH]5 |
−5.1
± 0.5
|
7288 |
ALP-UNI-0676e700-24_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5[C@H](CC(=O)N5)C(F)(F)F |
−5.1
± 0.2
|
7289 |
MAK-UNK-919546f0-2_1
|
|
c1ccc(cc1)[C@@H](C(=O)Nc2cncc3c2cccc3)[NH3+] |
−5.1
± 0.4
|
7290 |
LON-WEI-4d77710c-40_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCC3=CCCCC3 |
−5.1
± 0.6
|
7291 |
EN300-1987964_2_1_1 |
|
CS(=O)(=O)C[C@@H]1CC(=NO1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.1
± 0.2
|
7292 |
MAK-UNK-ffc90da7-4_7
|
|
C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.1
± 0.5
|
7293 |
ED_-GRI-5b13fbe2-11_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCN5CC[NH+](CC5)CC(=O)N |
−5.1
± 0.3
|
7294 |
LON-WEI-5e7d1b3e-38_2
|
|
CCCCN(CCCNC(=O)Nc1cn(c(=O)c2c1cccc2)CC(C)C)c3ccccc3 |
−5.1
± 0.6
|
7295 |
MAK-UNK-c749d764-22_5
|
|
C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.1
± 0.6
|
7296 |
ALP-POS-2da19ca7-7_4
|
|
C[C@H]1C[N@](CC[C@@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−5.1
± 0.4
|
7297 |
MAK-UNK-c749d764-5_2
|
|
c1ccc2c(c1)cncc2N(CO)C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F |
−5.1
± 0.5
|
7298 |
KAD-UNI-80f122c8-4_1
|
|
CCN1CC[NH+](CC1)C2CN(C2)C(=O)C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−5.1
± 0.4
|
7299 |
LON-WEI-5e7d1b3e-48_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3cc(ccc3OC)OC |
−5.1
± 0.7
|
7300 |
LON-WEI-5e7d1b3e-17_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccc(cc3)Cl |
−5.1
± 0.5
|